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1-[(3-Chlorophenyl)methyl]-4-piperidin-4-ylpyrrolo[3,2-c]quinoline;hydrochloride

PubChem CID
172455250
Structure
1-[(3-Chlorophenyl)methyl]-4-piperidin-4-ylpyrrolo[3,2-c]quinoline;hydrochloride_small.png
Molecular Formula
Synonyms
  • CHEMBL5423810
  • BDBM50630149
Molecular Weight
412.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.12.12)
Dates
  • Create:
    2024-12-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[(3-Chlorophenyl)methyl]-4-piperidin-4-ylpyrrolo[3,2-c]quinoline;hydrochloride.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3-chlorophenyl)methyl]-4-piperidin-4-ylpyrrolo[3,2-c]quinoline;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.12.12)

2.1.2 InChI

InChI=1S/C23H22ClN3.ClH/c24-18-5-3-4-16(14-18)15-27-13-10-20-22(17-8-11-25-12-9-17)26-21-7-2-1-6-19(21)23(20)27;/h1-7,10,13-14,17,25H,8-9,11-12,15H2;1H
Computed by InChI 1.07.0 (PubChem release 2024.12.12)

2.1.3 InChIKey

ZDEHFLKOUAUOGE-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.12.12)

2.1.4 SMILES

C1CNCCC1C2=NC3=CC=CC=C3C4=C2C=CN4CC5=CC(=CC=C5)Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H23Cl2N3
Computed by PubChem 2.2 (PubChem release 2024.12.12)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.12.12)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.12.12)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.12.12)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.12.12)
Property Name
Exact Mass
Property Value
411.1269031 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.12.12)
Property Name
Monoisotopic Mass
Property Value
411.1269031 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.12.12)
Property Name
Topological Polar Surface Area
Property Value
29.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.12.12)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
494
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.12.12)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2024.11.20)

5 Biological Test Results

5.1 BioAssay Results

6 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
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